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	hartrees
Energy at 0K	-153.814778
Energy at 298.15K	-153.818704
HF Energy	-153.814778
Nuclear repulsion energy	70.031855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3173	3173	5.23	38.84	0.70	0.83
2	A'	3056	3056	1.29	164.11	0.01	0.01
3	A'	2935	2935	94.88	131.38	0.29	0.45
4	A'	1876	1876	201.47	11.62	0.46	0.63
5	A'	1468	1468	21.92	8.74	0.57	0.73
6	A'	1432	1432	13.19	3.34	0.32	0.48
7	A'	1380	1380	22.73	1.61	0.74	0.85
8	A'	1136	1136	26.02	3.00	0.20	0.33
9	A'	899	899	6.77	5.69	0.28	0.44
10	A'	513	513	14.84	1.34	0.32	0.48
11	A"	3119	3119	3.62	52.84	0.75	0.86
12	A"	1475	1475	10.34	3.68	0.75	0.86
13	A"	1144	1144	0.18	1.20	0.75	0.86
14	A"	774	774	1.60	2.45	0.75	0.86
15	A"	158	158	1.61	0.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	-0.927	-0.718	0.000
O3	1.195	0.383	0.000
H4	-0.491	1.456	0.000
H5	-0.362	-1.646	0.000
H6	-1.575	-0.669	0.877
H7	-1.575	-0.669	-0.877

	C1	C2	O3	H4	H5	H6	H7
C1		1.5002	1.1978	1.1080	2.1389	2.1279	2.1279
C2	1.5002		2.3902	2.2166	1.0865	1.0916	1.0916
O3	1.1978	2.3902		1.9982	2.5573	3.0898	3.0898
H4	1.1080	2.2166	1.9982		3.1042	2.5412	2.5412
H5	2.1389	1.0865	2.5573	3.1042		1.7874	1.7874
H6	2.1279	1.0916	3.0898	2.5412	1.7874		1.7543
H7	2.1279	1.0916	3.0898	2.5412	1.7874	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.540	C1	C2	H6	109.359
C1	C2	H7	109.359	C2	C1	O3	124.343
C2	C1	H4	115.575	O3	C1	H4	120.082
H5	C2	H6	110.289	H5	C2	H7	110.289
H6	C2	H7	106.929

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.494
2	C	-0.616
3	O	-0.656
4	H	0.158
5	H	0.207
6	H	0.207
7	H	0.207

	x	y	z	Total
	-2.871	-0.296	0.000	2.886
CHELPG
AIM
ESP

	x	y	z
x	5.115	0.215	0.000
y	0.215	4.370	0.000
z	0.000	0.000	3.388

<r²>	46.599
(<r²>)^1/2	6.826

All results from a given calculation for CH3CHO (Acetaldehyde)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)